pyriofenone_CONF5_water

Title:	pyriofenone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396646
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyriofenone_CONF5_water
Cl	5.031671	0.890869	-1.119761
O	-0.283900	1.248459	-0.990788
O	-2.784601	2.311407	-0.386660
O	-4.731421	0.707450	0.441677
O	0.549292	-2.449119	-1.252385
O	0.537903	-0.821128	2.027402
N	2.565769	0.227335	1.873127
C	-1.022623	-0.913996	-0.389930
C	-2.056042	-1.775237	0.002023
C	-1.277287	0.457954	-0.519782
C	0.344945	-1.418975	-0.639989
C	1.507262	-0.659923	-0.085518
C	-2.532380	0.980226	-0.245646
C	-3.303955	-1.240099	0.300453
C	-3.553079	0.123022	0.181149
C	2.573650	-0.271425	-0.888851
C	-1.863522	-3.253777	0.180078
C	1.562094	-0.390668	1.291406
C	3.634098	0.371999	-0.241612
C	2.591111	-0.481527	-2.368913
C	3.586773	0.605735	1.114902
C	0.158843	2.331472	-0.173253
C	-3.200757	2.683303	-1.697949
C	-5.813384	-0.106336	0.864771
C	0.487526	-0.471082	3.404901
H	-4.083649	-1.911486	0.634107
H	-2.713050	-3.680646	0.710347
H	-1.783201	-3.770326	-0.775989
H	-0.966610	-3.487390	0.753800
H	3.043487	0.369235	-2.874840
H	3.183343	-1.361289	-2.626157
H	1.596268	-0.617230	-2.782931
H	4.401813	1.116486	1.613161
H	1.240202	2.402028	-0.291241
H	-0.286646	3.274301	-0.490689
H	-0.065167	2.166358	0.881681
H	-2.434035	2.463432	-2.444058
H	-3.378642	3.756939	-1.684665
H	-4.125587	2.177866	-1.985701
H	-6.085428	-0.844564	0.107355
H	-6.655395	0.563199	1.020729
H	-5.592299	-0.618661	1.803474
H	0.500613	0.609686	3.548232
H	-0.455685	-0.866320	3.773009
H	1.305724	-0.918497	3.969318

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.730197
O2	C22	1.427341
O2	C10	1.354091
O3	C13	1.362183
O3	C23	1.425122
O4	C24	1.418415
O4	C15	1.340866
O5	C11	1.215723
O6	C25	1.422172
O6	C18	1.332649
N7	C21	1.326854
N7	C18	1.314416
C8	C9	1.401185
C8	C10	1.401414
C8	C11	1.479113
C9	C14	1.390223
C9	C17	1.501615
C10	C13	1.386787
C11	C12	1.494851
C12	C18	1.404074
C12	C16	1.390488
C13	C15	1.399564
C14	H26	1.081669
C14	C15	1.390825
C16	C20	1.495002
C16	C19	1.399094
C17	H28	1.089651
C17	H27	1.088623
C17	H29	1.090038
C19	C21	1.377317
C20	H31	1.091281
C20	H32	1.086066
C20	H30	1.088302
C21	H33	1.083245
C22	H35	1.090024
C22	H36	1.091022
C22	H34	1.090063
C23	H37	1.092193
C23	H38	1.088354
C23	H39	1.092510
C24	H41	1.087006
C24	H42	1.092025
C24	H40	1.092093
C25	H45	1.090043
C25	H43	1.090309
C25	H44	1.086906

Solvation input


CPCM Dielectric	-0.03441058Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.10879992	Eh
Nuclear Repulsion	2512.91286792	Eh
Electronic Energy	-4102.02166784	Eh
One Electron Energy	-7173.67934454	Eh
Two Electron Energy	3071.65767670	Eh
Potential Energy	-3172.80904454	Eh
Kinetic Energy	1583.70024462	Eh
Virial Ratio	2.00341514
Dispersion correction	-0.026573164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.03973	26.12291	-1.91681
y	-0.90315	1.55629	0.65314
z	4.77158	-3.87391	0.89767
μ [Debye]			5.63028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.10879992	Eh
Final Single Point Energy	-1589.13537308
CPCM Dielectric	-0.03441058	Eh
Nuclear Repulsion	2512.91286792	Eh
Dispersion correction	-0.026573164	Eh

Report data

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